4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid

C23H22ClFN4O5 — CID 58230960

About 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid

4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 58230960) has the molecular formula C23H22ClFN4O5 and a molecular weight of 488.90 g/mol. Its IUPAC name is 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 58230960
• Molecular Formula: C23H22ClFN4O5
• Molecular Weight: 488.90 g/mol
• Exact Mass: 488.13
• IUPAC Name: 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(Oc2ccc(NC(=O)c3nnc(Cc4ccc(F)c(Cl)c4)o3)cn2)CC1
• InChI: InChI=1S/C23H22ClFN4O5/c1-23(22(31)32)8-6-15(7-9-23)33-18-5-3-14(12-26-18)27-20(30)21-29-28-19(34-21)11-13-2-4-17(25)16(24)10-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,27,30)(H,31,32)
• InChIKey: VUFGPJKZXUOACS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.90
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid (CID 58230960) is 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(Oc2ccc(NC(=O)c3nnc(Cc4ccc(F)c(Cl)c4)o3)cn2)CC1.

What is the InChIKey of 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VUFGPJKZXUOACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O5/c1-23(22(31)32)8-6-15(7-9-23)33-18-5-3-14(12-26-18)27-20(30)21-29-28-19(34-21)11-13-2-4-17(25)16(24)10-13/h2-5,10,12,15H,6-9,11H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?

4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 488.90 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[5-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 58230960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).